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37050-06-9

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Basic Information
CAS No.: 37050-06-9
Name: 7-METHYL-3-OCTYNE
Molecular Structure:
Molecular Structure of 37050-06-9 (7-METHYL-3-OCTYNE)
Formula: C9H16
Molecular Weight: 124.226
Synonyms: 7-Methyl-3-octyne;
Density: 0.772 g/cm3
Melting Point: -49.99°C (estimate)
Boiling Point: 145.3 °C at 760 mmHg
Flash Point: 30.6 °C
PSA: 0.00000
LogP: 2.83600
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Specification

This chemical is called 3-Octyne, 7-methyl-, and its systematic name is 7-methyloct-3-yne. With the molecular formula of C9H16, its molecular weight is 124.22. The CAS registry number of this chemical is 37050-06-9.

Other characteristics of the 3-Octyne, 7-methyl- can be summarised as followings: (1)ACD/LogP: 3.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.93; (4)ACD/LogD (pH 7.4): 3.93; (5)ACD/BCF (pH 5.5): 574.02; (6)ACD/BCF (pH 7.4): 574.02; (7)ACD/KOC (pH 5.5): 3284.28; (8)ACD/KOC (pH 7.4): 3284.28; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3 ; (12)Index of Refraction: 1.432; (13)Molar Refractivity: 41.7 cm3; (14)Molar Volume: 160.7 cm3; (15)Polarizability: 16.53×10-24cm3; (16)Surface Tension: 26.7 dyne/cm; (17)Density: 0.772 g/cm3; (18)Flash Point: 30.6 °C; (19)Enthalpy of Vaporization: 36.66 kJ/mol; (20)Boiling Point: 145.3 °C at 760 mmHg; (21)Vapour Pressure: 6.16 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: C(#CCCC(C)C)CC
2.InChI: InChI=1/C9H16/c1-4-5-6-7-8-9(2)3/h9H,4,7-8H2,1-3H3
3.InChIKey: ZDXUMWBWHSCWBK-UHFFFAOYAX